6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide

C16H16N8O2S2 — CID 145214736

IUPAC6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide
SMILESNCCS(=O)c1ccc(-c2ccnc3[nH]ccc23)c(-c2nn[nH]n2)c1S(N)=O
InChIInChI=1S/C16H16N8O2S2/c17-5-8-27(25)12-2-1-10(9-3-6-19-15-11(9)4-7-20-15)13(14(12)28(18)26)16-21-23-24-22-16/h1-4,6-7H,5,8,17-18H2,(H,19,20)(H,21,22,23,24)
InChIKeyUVKOZVVVGAAXIW-UHFFFAOYSA-N
MW416.49 g/mol
LogP0.46
Rot. Bonds6

About 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide

6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide (PubChem CID 145214736) has the molecular formula C16H16N8O2S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide.

Molecular Properties

Compound Name6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide
PubChem CID145214736
Molecular FormulaC16H16N8O2S2
Molecular Weight416.49 g/mol
Exact Mass416.08
IUPAC Name6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide
SMILESNCCS(=O)c1ccc(-c2ccnc3[nH]ccc23)c(-c2nn[nH]n2)c1S(N)=O
InChIInChI=1S/C16H16N8O2S2/c17-5-8-27(25)12-2-1-10(9-3-6-19-15-11(9)4-7-20-15)13(14(12)28(18)26)16-21-23-24-22-16/h1-4,6-7H,5,8,17-18H2,(H,19,20)(H,21,22,23,24)
InChIKeyUVKOZVVVGAAXIW-UHFFFAOYSA-N
XLogP0.46
TPSA169.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide?
The IUPAC name of 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide (CID 145214736) is 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide.
What is the SMILES notation for 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide?
The canonical SMILES for 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide is NCCS(=O)c1ccc(-c2ccnc3[nH]ccc23)c(-c2nn[nH]n2)c1S(N)=O.
What is the InChIKey of 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide?
The InChIKey is UVKOZVVVGAAXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N8O2S2/c17-5-8-27(25)12-2-1-10(9-3-6-19-15-11(9)4-7-20-15)13(14(12)28(18)26)16-21-23-24-22-16/h1-4,6-7H,5,8,17-18H2,(H,19,20)(H,21,22,23,24).
What are the key properties of 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide?
6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide has a molecular weight of 416.49 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfinyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2H-tetrazol-5-yl)benzenesulfinamide is sourced from PubChem (CID 145214736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).